CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A^'

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-236.365761
Energy at 298.15K	-236.381068
HF Energy	-235.404625
Nuclear repulsion energy	266.727544

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at MP2=FULL/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3168	3001	43.02
2	A'	3161	2994	49.48
3	A'	3153	2986	64.69
4	A'	3147	2981	1.71
5	A'	3085	2921	19.40
6	A'	3068	2906	8.84
7	A'	3059	2897	39.24
8	A'	3055	2893	21.73
9	A'	1560	1478	18.63
10	A'	1549	1467	11.19
11	A'	1545	1464	7.86
12	A'	1526	1445	0.05
13	A'	1516	1436	0.26
14	A'	1464	1386	6.28
15	A'	1446	1370	12.14
16	A'	1433	1357	12.18
17	A'	1397	1323	0.84
18	A'	1317	1247	1.69
19	A'	1273	1205	4.60
20	A'	1121	1062	1.54
21	A'	1066	1009	2.67
22	A'	1033	979	3.70
23	A'	970	919	1.18
24	A'	910	862	0.29
25	A'	735	696	0.39
26	A'	493	467	0.41
27	A'	418	396	0.06
28	A'	369	349	0.01
29	A'	295	279	0.04
30	A'	262	248	0.04
31	A"	3179	3011	26.47
32	A"	3159	2992	22.68
33	A"	3151	2984	31.78
34	A"	3147	2981	1.99
35	A"	3104	2940	18.32
36	A"	3062	2900	33.20
37	A"	1554	1472	0.23
38	A"	1543	1461	17.78
39	A"	1521	1441	0.15
40	A"	1515	1435	0.07
41	A"	1434	1358	16.80
42	A"	1371	1299	0.14
43	A"	1279	1212	0.98
44	A"	1127	1067	0.12
45	A"	1024	970	0.31
46	A"	977	926	0.11
47	A"	971	920	0.41
48	A"	795	753	2.72
49	A"	429	406	0.05
50	A"	349	331	0.01
51	A"	305	289	0.00
52	A"	267	253	0.00
53	A"	211	200	0.00
54	A"	68	65	0.01

Unscaled Zero Point Vibrational Energy (zpe) 42068.4 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 39843.0 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/6-311G*

A	B	C
0.14427	0.08381	0.08353

See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.036	-2.172	0.000
C2	0.826	-0.865	0.000
C3	0.000	0.432	0.000
C4	0.973	1.613	0.000
C5	-0.879	0.516	1.249
C6	-0.879	0.516	-1.249
H7	0.434	2.565	0.000
H8	0.719	-3.025	0.000
H9	-0.277	0.418	2.158
H10	-0.277	0.418	-2.158
H11	-1.642	-0.266	1.262
H12	-1.642	-0.266	-1.262
H13	-1.395	1.480	1.290
H14	-1.395	1.480	-1.290
H15	-0.598	-2.264	0.884
H16	-0.598	-2.264	-0.884
H17	1.486	-0.846	0.877
H18	1.486	-0.846	-0.877
H19	1.617	1.589	0.885
H20	1.617	1.589	-0.885

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20
C1		1.5272	2.6044	3.8988	3.1016	3.1016	4.7538	1.0931	3.3862	3.3862	2.8356	2.8356	4.1290	4.1290	1.0920	1.0920	2.1518	2.1518	4.1750	4.1750
C2	1.5272		1.5378	2.4819	2.5243	2.5243	3.4524	2.1628	2.7426	2.7426	2.8360	2.8360	3.4779	3.4779	2.1835	2.1835	1.0978	1.0978	2.7264	2.7264
C3	2.6044	1.5378		1.5299	1.5293	1.5293	2.1767	3.5314	2.1761	2.1761	2.1856	2.1856	2.1697	2.1697	2.9000	2.9000	2.1474	2.1474	2.1765	2.1765
C4	3.8988	2.4819	1.5299		2.4886	2.4886	1.0946	4.6446	2.7655	2.7655	3.4588	3.4588	2.7001	2.7001	4.2755	4.2755	2.6601	2.6601	1.0947	1.0947
C5	3.1016	2.5243	1.5293	2.4886		2.4976	2.7357	4.0806	1.0950	3.4613	1.0929	2.7381	1.0946	2.7643	2.8176	3.5150	2.7541	3.4591	2.7410	3.4548
C6	3.1016	2.5243	1.5293	2.4886	2.4976		2.7357	4.0806	3.4613	1.0950	2.7381	1.0929	2.7643	1.0946	3.5150	2.8176	3.4591	2.7541	3.4548	2.7410
H7	4.7538	3.4524	2.1767	1.0946	2.7357	2.7357		5.5976	3.1262	3.1262	3.7311	3.7311	2.4875	2.4875	5.0170	5.0170	3.6757	3.6757	1.7703	1.7703
H8	1.0931	2.1628	3.5314	4.6446	4.0806	4.0806	5.5976		4.1844	4.1844	3.8446	3.8446	5.1411	5.1411	1.7598	1.7598	2.4711	2.4711	4.7838	4.7838
H9	3.3862	2.7426	2.1761	2.7655	1.0950	3.4613	3.1262	4.1844		4.3167	1.7711	3.7457	1.7695	3.7773	2.9871	4.0689	2.5197	3.7310	2.5648	3.7712
H10	3.3862	2.7426	2.1761	2.7655	3.4613	1.0950	3.1262	4.1844	4.3167		3.7457	1.7711	3.7773	1.7695	4.0689	2.9871	3.7310	2.5197	3.7712	2.5648
H11	2.8356	2.8360	2.1856	3.4588	1.0929	2.7381	3.7311	3.8446	1.7711	3.7457		2.5236	1.7639	3.1019	2.2856	3.1123	3.2048	3.8337	3.7692	4.3215
H12	2.8356	2.8360	2.1856	3.4588	2.7381	1.0929	3.7311	3.8446	3.7457	1.7711	2.5236		3.1019	1.7639	3.1123	2.2856	3.8337	3.2048	4.3215	3.7692
H13	4.1290	3.4779	2.1697	2.7001	1.0946	2.7643	2.4875	5.1411	1.7695	3.7773	1.7639	3.1019		2.5799	3.8494	4.4023	3.7257	4.2902	3.0408	3.7168
H14	4.1290	3.4779	2.1697	2.7001	2.7643	1.0946	2.4875	5.1411	3.7773	1.7695	3.1019	1.7639	2.5799		4.4023	3.8494	4.2902	3.7257	3.7168	3.0408
H15	1.0920	2.1835	2.9000	4.2755	2.8176	3.5150	5.0170	1.7598	2.9871	4.0689	2.2856	3.1123	3.8494	4.4023		1.7683	2.5211	3.0753	4.4448	4.7841
H16	1.0920	2.1835	2.9000	4.2755	3.5150	2.8176	5.0170	1.7598	4.0689	2.9871	3.1123	2.2856	4.4023	3.8494	1.7683		3.0753	2.5211	4.7841	4.4448
H17	2.1518	1.0978	2.1474	2.6601	2.7541	3.4591	3.6757	2.4711	2.5197	3.7310	3.2048	3.8337	3.7257	4.2902	2.5211	3.0753		1.7540	2.4389	3.0090
H18	2.1518	1.0978	2.1474	2.6601	3.4591	2.7541	3.6757	2.4711	3.7310	2.5197	3.8337	3.2048	4.2902	3.7257	3.0753	2.5211	1.7540		3.0090	2.4389
H19	4.1750	2.7264	2.1765	1.0947	2.7410	3.4548	1.7703	4.7838	2.5648	3.7712	3.7692	4.3215	3.0408	3.7168	4.4448	4.7841	2.4389	3.0090		1.7707
H20	4.1750	2.7264	2.1765	1.0947	3.4548	2.7410	1.7703	4.7838	3.7712	2.5648	4.3215	3.7692	3.7168	3.0408	4.7841	4.4448	3.0090	2.4389	1.7707

picture of Butane, 2,2-dimethyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	116.364	C1	C2	H17	109.018
C1	C2	H18	109.018	C2	C1	H8	110.161
C2	C1	H15	111.881	C2	C1	H16	111.881
C2	C3	C4	108.002	C2	C3	C5	110.773
C2	C3	C6	110.773	C3	C2	H17	107.959
C3	C2	H18	107.959	C3	C4	H7	110.985
C3	C4	H19	110.961	C3	C4	H20	110.961
C3	C5	H9	110.952	C3	C5	H11	111.846
C3	C5	H13	110.473	C3	C6	H10	110.952
C3	C6	H12	111.846	C3	C6	H14	110.473
C4	C3	C5	108.876	C4	C3	C6	108.876
C5	C3	C6	109.487	H7	C4	H19	107.926
H7	C4	H20	107.926	H8	C1	H15	107.289
H8	C1	H16	107.289	H9	C5	H11	108.090
H9	C5	H13	107.834	H10	C6	H12	108.090
H10	C6	H14	107.834	H11	C5	H13	107.485
H12	C6	H14	107.485	H15	C1	H16	108.123
H17	C2	H18	106.039	H19	C4	H20	107.947

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₄ (Butane, 2,2-dimethyl-)

using model chemistry: MP2=FULL/6-311G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C6H14 (Butane, 2,2-dimethyl-)

using model chemistry: MP2=FULL/6-311G*

States and conformations

All results from a given calculation for C₆H₁₄ (Butane, 2,2-dimethyl-)